Detailed information for compound 458713

Basic information

Technical information
  • Name: Unnamed compound
  • MW: 382.91 | Formula: C20H19ClN4S
  • H donors: 1 H acceptors: 1 LogP: 4.2 Rotable bonds: 4
    Rule of 5 violations (Lipinski): 1
  • SMILES: Clc1ccc2c(c1)nccc2NC(=S)N1CCN(CC1)c1ccccc1
  • InChi: 1S/C20H19ClN4S/c21-15-6-7-17-18(8-9-22-19(17)14-15)23-20(26)25-12-10-24(11-13-25)16-4-2-1-3-5-16/h1-9,14H,10-13H2,(H,22,23,26)
  • InChiKey: ATTJITUBAIREAQ-UHFFFAOYSA-N  


Substructure search Similarity search

Network

Hover on a compound node to display the structore

Synonyms

No synonyms found for this compound

Targets

Known targets for this compound

No curated genes were found associated with this compound

Predicted pathogen targets for this compound

By orthology
No druggable targets predicted by orthology data
By sequence similarity to non orthologous known druggable targets
No druggable targets predicted by sequence similarity
Obtained from network model

Ranking Plot

Putative Targets List

Species Potential target Raw Global Species
Schistosoma mansoni retinoblastoma-binding protein 4 (rbbp4) 0.0014 0.0014 0.002
Schistosoma mansoni hypothetical protein 0.0033 0.2062 0.2961
Echinococcus granulosus nuclear factor of activated T cells 5 0.0073 0.6648 0.7241
Brugia malayi jmjC domain containing protein 0.0096 0.9182 0.9182
Leishmania major apurinic/apyrimidinic endonuclease-redox protein 0.0019 0.0484 1
Echinococcus multilocularis Ankyrin 0.0014 0.0014 0.0015
Loa Loa (eye worm) hypothetical protein 0.005 0.4038 0.4038
Echinococcus multilocularis isocitrate dehydrogenase 2 (NADP+) 0.0016 0.0173 0.0189
Plasmodium vivax hypothetical protein, conserved 0.0029 0.1683 1
Loa Loa (eye worm) jmjC domain-containing protein 0.006 0.5192 0.5192
Schistosoma mansoni hypothetical protein 0.0068 0.6043 0.8679
Loa Loa (eye worm) latrophilin receptor protein 2 0.0033 0.2062 0.2062
Loa Loa (eye worm) isocitrate dehydrogenase 0.0016 0.0173 0.0173
Schistosoma mansoni NADP-specific isocitrate dehydrogenase 0.0016 0.0173 0.0249
Echinococcus granulosus NADP dependent isocitrate dehydrogenase 0.0016 0.0173 0.0189
Schistosoma mansoni jun-related protein 0.0068 0.6043 0.8679
Loa Loa (eye worm) hypothetical protein 0.0103 1 1
Schistosoma mansoni ap endonuclease 0.0019 0.0484 0.0696
Schistosoma mansoni hypothetical protein 0.0033 0.2062 0.2961
Brugia malayi Protein kinase domain containing protein 0.0014 0.000000093513 0.000000093513
Echinococcus multilocularis ankyrin repeat and death domain containing protein 0.0014 0.000000093513 0.00000010185
Plasmodium falciparum AP endonuclease (DNA-[apurinic or apyrimidinic site] lyase), putative 0.0019 0.0484 0.2061
Onchocerca volvulus 0.0065 0.5785 1
Echinococcus multilocularis cadherin EGF LAG seven pass G type receptor 0.0033 0.2062 0.2245
Echinococcus multilocularis isocitrate dehydrogenase 0.0016 0.0173 0.0189
Loa Loa (eye worm) PHD-finger family protein 0.0029 0.1683 0.1683
Loa Loa (eye worm) exodeoxyribonuclease III family protein 0.0019 0.0484 0.0484
Treponema pallidum exodeoxyribonuclease (exoA) 0.0019 0.0484 0.5
Echinococcus multilocularis PHD finger protein rhinoceros 0.0029 0.1683 0.1833
Brugia malayi jmjC domain containing protein 0.0035 0.2376 0.2376
Echinococcus multilocularis diuretic hormone 44 receptor GPRdih2 0.0033 0.2062 0.2245
Echinococcus multilocularis DNA (apurinic or apyrimidinic site) lyase 0.0019 0.0484 0.0528
Plasmodium vivax AP endonuclease (DNA-[apurinic or apyrimidinic site] lyase), putative 0.0019 0.0484 0.2061
Echinococcus granulosus diuretic hormone 44 receptor GPRdih2 0.0033 0.2062 0.2245
Brugia malayi Latrophilin receptor protein 2 0.0033 0.2062 0.2062
Echinococcus granulosus cadherin EGF LAG seven pass G type receptor 0.0033 0.2062 0.2245
Echinococcus multilocularis lysine specific demethylase 5A 0.0035 0.2376 0.2588
Wolbachia endosymbiont of Brugia malayi exonuclease III 0.0019 0.0484 0.5
Echinococcus multilocularis NADP dependent isocitrate dehydrogenase 0.0016 0.0173 0.0189
Giardia lamblia PHD finger protein 15 0.0029 0.1683 1
Mycobacterium ulcerans exodeoxyribonuclease III protein XthA 0.0019 0.0484 0.5
Echinococcus granulosus GPCR family 2 0.0033 0.2062 0.2245
Schistosoma mansoni hypothetical protein 0.0033 0.2062 0.2961
Schistosoma mansoni ankyrin 23/unc44 0.0014 0.000000093513 0.0000001343
Brugia malayi Uncoordinated protein 44 0.0014 0.000000093513 0.000000093513
Schistosoma mansoni jumonji/arid domain-containing protein 0.0035 0.2376 0.3413
Toxoplasma gondii exonuclease III APE 0.0019 0.0484 0.2061
Echinococcus multilocularis nuclear factor of activated T cells 5 0.0073 0.6648 0.7241
Echinococcus granulosus Ankyrin 0.0014 0.0014 0.0015
Brugia malayi isocitrate dehydrogenase 0.0016 0.0173 0.0173
Brugia malayi Calcitonin receptor-like protein seb-1 0.0103 1 1
Echinococcus granulosus PHD finger protein rhinoceros 0.0029 0.1683 0.1833
Schistosoma mansoni ap endonuclease 0.0019 0.0484 0.0696
Trypanosoma cruzi apurinic/apyrimidinic endonuclease 0.0019 0.0484 1
Schistosoma mansoni hypothetical protein 0.0029 0.1683 0.2417
Brugia malayi PHD-finger family protein 0.0029 0.1683 0.1683
Echinococcus multilocularis GPCR, family 2 0.0033 0.2062 0.2245
Echinococcus granulosus Basic leucine zipper bZIP transcription factor 0.0083 0.7808 0.8504
Loa Loa (eye worm) hypothetical protein 0.0029 0.1683 0.1683
Brugia malayi Death domain containing protein 0.0014 0.000000093513 0.000000093513
Schistosoma mansoni jumonji domain containing protein 0.0076 0.6963 1
Toxoplasma gondii PHD-finger domain-containing protein 0.0029 0.1683 1
Schistosoma mansoni jumonji/arid domain-containing protein 0.0035 0.2376 0.3413
Echinococcus granulosus ankyrin repeat and death domain containing protein 0.0014 0.000000093513 0.00000010185
Echinococcus granulosus jumonji domain containing protein 0.0041 0.2974 0.3239
Brugia malayi calcium-independent alpha-latrotoxin receptor 2, putative 0.0033 0.2062 0.2062
Echinococcus multilocularis NADP dependent isocitrate dehydrogenase 0.0016 0.0173 0.0189
Loa Loa (eye worm) hypothetical protein 0.0033 0.2062 0.2062
Plasmodium falciparum phd finger protein, putative 0.0029 0.1683 1
Mycobacterium tuberculosis Probable exodeoxyribonuclease III protein XthA (exonuclease III) (EXO III) (AP endonuclease VI) 0.0019 0.0484 1
Brugia malayi latrophilin 2 splice variant baaae 0.007 0.6326 0.6326
Echinococcus multilocularis Transcription factor, JmjC domain containing protein 0.0096 0.9182 1
Echinococcus multilocularis NADP dependent isocitrate dehydrogenase 0.0016 0.0173 0.0189
Loa Loa (eye worm) hypothetical protein 0.007 0.6326 0.6326
Brugia malayi Isocitrate dehydrogenase 0.0016 0.0173 0.0173
Loa Loa (eye worm) pigment dispersing factor receptor c 0.0103 1 1
Echinococcus multilocularis Basic leucine zipper (bZIP) transcription factor 0.0083 0.7808 0.8504
Toxoplasma gondii PHD-finger domain-containing protein 0.0029 0.1683 1
Brugia malayi hypothetical protein 0.0065 0.5785 0.5785
Loa Loa (eye worm) jmjC domain-containing protein 0.0035 0.2376 0.2376
Trichomonas vaginalis ap endonuclease, putative 0.0019 0.0484 0.5
Trichomonas vaginalis ap endonuclease, putative 0.0019 0.0484 0.5
Loa Loa (eye worm) hypothetical protein 0.0081 0.755 0.755
Brugia malayi exodeoxyribonuclease III family protein 0.0019 0.0484 0.0484
Echinococcus multilocularis jumonji domain containing protein 0.0041 0.2974 0.3239
Echinococcus granulosus jun protein 0.0083 0.7808 0.8504
Schistosoma mansoni bromodomain-containing nuclear protein 1 brd1 0.0029 0.1683 0.2417
Trypanosoma cruzi apurinic/apyrimidinic endonuclease, putative 0.0019 0.0484 1
Echinococcus multilocularis peregrin 0.0029 0.1683 0.1833
Echinococcus multilocularis jun protein 0.0083 0.7808 0.8504
Echinococcus granulosus lysine specific demethylase 5A 0.0035 0.2376 0.2588
Schistosoma mansoni hypothetical protein 0.0033 0.2062 0.2961
Loa Loa (eye worm) hypothetical protein 0.0014 0.0014 0.0014
Echinococcus granulosus DNA apurinic or apyrimidinic site lyase 0.0019 0.0484 0.0528
Brugia malayi Bromodomain containing protein 0.0029 0.1683 0.1683
Brugia malayi bZIP transcription factor family protein 0.0083 0.7808 0.7808
Echinococcus granulosus Transcription factor JmjC domain containing protein 0.0096 0.9182 1
Schistosoma mansoni hypothetical protein 0.007 0.6326 0.9085
Onchocerca volvulus Alhambra homolog 0.0029 0.1683 0.2909
Trypanosoma brucei apurinic/apyrimidinic endonuclease, putative 0.0019 0.0484 1
Entamoeba histolytica exodeoxyribonuclease III, putative 0.0019 0.0484 0.5
Echinococcus granulosus peregrin 0.0029 0.1683 0.1833

Activities

Activity type Activity value Assay description Source Reference
IC50 (functional) > 2.61 uM Antiplasmodial activity against chloroquine-sensitive Plasmodium falciparum D10 assessed as parasite viability after 48 hrs by parasite lactate dehydrogenase assay ChEMBL. 17768052
IC50 (functional) > 2.61 uM Antiplasmodial activity against chloroquine-sensitive Plasmodium falciparum D10 assessed as parasite viability after 48 hrs by parasite lactate dehydrogenase assay ChEMBL. 17768052
IC50 (functional) = 43.64 uM Cytotoxicity against human HeLa cells assessed as cell survival after 7 hrs by MTT assay ChEMBL. 17768052
IC50 (functional) = 43.64 uM Cytotoxicity against human HeLa cells assessed as cell survival after 7 hrs by MTT assay ChEMBL. 17768052
Ratio IC50 (functional) > 16.72 Selectivity index, Ratio of IC50 for human HeLa cells to IC50 for Plasmodium falciparum D10 ChEMBL. 17768052

Phenotypes

Whole-cell/tissue/organism interactions

Species name Source Reference Is orphan
Plasmodium falciparum ChEMBL23 17768052

Many chemical entities in TDR Targets come from high-throughput screenings with whole cells or tissue samples, and not all assayed compounds have been tested against a single a single target protein, probably because they get ruled out during screening process. Even if these compounds may have not been of interest in the original screening, they may come as interesting leads for other screening assays. Furthermore, we may be able to propose drug-target associations using chemical similarities and network patterns.

Annotated phenotypes:

We have no manually annotated phenotypes for this drug. What does this mean? / Care to help?
In TDR Targets, information about phenotypes that are caused by drugs, or by genetic manipulation of cells (e.g. gene knockouts or knockdowns) is manually curated from the literature. These descriptions help to describe the potential of the target for drug development. If no information is available for this gene or if the information is incomplete, this may mean that i) the papers containing this information either appeared after the curation effort for this organism was carried out or they were inadvertently missed by curators; or that ii) the curation effort for this organism has not yet started.
 
In any case, if you have information about papers containing relevant validation data for this target, please log in using your TDR Targets username and password and send them to us using the corresponding form in this page (only visible to registered users) or contact us.

External resources for this compound

Bibliographic References

1 literature reference was collected for this gene.

If you have references for this compound, please enter them in a user comment (below) or Contact us.